2,8-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 486999
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCSc2nccn2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-12-5-4-6-14-15(11-13(2)21-16(12)14)17(23)19-8-10-24-18-20-7-9-22(18)3/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)
• InChIKey: YVCLUTFLWAAFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.260182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6278138
• LogD (pH = 7.4): 2.8067765
• Log P: 2.809717
• 摩尔折射率: 97.963 cm^3
• 极化性: 38.2301 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5